2-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-S-(4-fluoro-3-methylphenyl)-2-oxoethane-1-sulfonamido

• ChemBase编号: 620296
• 分子式: C16H20FN5O3S
• 平均质量: 381.4251032
• 单一同位素质量: 381.12708875
• SMILES: c12n(c(nn1)C)C(CN(C(=O)CNS(=O)(=O)c1cc(c(cc1)F)C)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)CNS(=O)(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C16H20FN5O3S/c1-10-6-13(4-5-14(10)17)26(24,25)18-7-16(23)21-8-11(2)22-12(3)19-20-15(22)9-21/h4-6,11,18H,7-9H2,1-3H3
• InChIKey: AYYNGAKVIXPDDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-S-(4-fluoro-3-methylphenyl)-2-oxoethane-1-sulfonamido
• IUPAC传统名: 2-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-S-(4-fluoro-3-methylphenyl)-2-oxoethanesulfonamido
• 别名: N-[2-(3,5-dimethyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-2-oxoethyl]-4-fluoro-3-methylbenzenesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.779879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11251175
• LogD (pH = 7.4): -0.11362904
• Log P: -0.11202243
• 摩尔折射率: 94.9682 cm^3
• 极化性: 36.014988 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.76
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 3